4-(2-methyl-1H-imidazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 857896
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(C(=O)N2CCC(n3c(ncc3)C)(C(=O)O)CC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nccn1C1(CCN(CC1)C(=O)c1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-10-12(18-9-17-10)13(21)19-6-3-15(4-7-19,14(22)23)20-8-5-16-11(20)2/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: QQORFCYNZULMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5339174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4855366
• LogD (pH = 7.4): -2.6987798
• Log P: -2.4173508
• Molar Refractivity: 82.2912 cm^3
• Polarizability: 30.861895 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -2.23